pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.88	IUPAC digitized pKa	0	-1	Nc1ncnc2[nH]ncc12	Nc1ncnc2[n-]ncc12	mol4921	Nc1ncnc2[nH]ncc12
10.84	Datawarrior	0	-1	Nc1ncnc2[nH]ncc12	Nc1ncnc2[n-]ncc12	mol4921	Nc1ncnc2[nH]ncc12
4.55	IUPAC digitized pKa	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
4.59	Datawarrior	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
4.5900002	OCHEM	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
4.59000015258789	QSARToolbox	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12